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Acta Cryst. (2004). E60, i33-i36  [ doi:10.1107/S1600536804002302 ]

A novel protonated hexatungstoplatinate(IV), Na5.5[H2.5PtW6O24]·17H2O

U. Lee and H.-C. Joo

Online 7 February 2004

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O25
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O26
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O27
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O28
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O29
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O30
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O31
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O32
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O33
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O34
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O35
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O36
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O37
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O38
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O39
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O40
Author Response: Explained in _publ_section_exptl_refinement 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O41
Author Response: Explained in _publ_section_exptl_refinement 

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O1       =       2.60 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O32      =       2.80 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O14      =       2.56 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O33      =       2.82 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O15      =       2.60 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O6     ..  O30      =       2.73 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O7     ..  O28      =       2.83 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O8     ..  O25      =       2.82 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O9     ..  O34      =       2.82 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O10    ..  O35      =       2.81 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O10    ..  O36      =       2.83 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O11    ..  O41      =       2.77 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O13    ..  O27      =       2.69 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O21    ..  O26      =       2.84 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O24    ..  O41      =       2.80 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O26    ..  O31      =       2.80 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O27    ..  O41      =       2.76 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O27    ..  O37      =       2.80 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O30    ..  O41      =       2.83 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O32    ..  O36      =       2.81 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O33    ..  O34      =       2.80 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    2
           From the CIF: _chemical_formula_weight          2117.43
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           H         1.01    0.00    0.00
           Na       22.99    5.50  126.44
           Pt      195.08    1.00  195.08
           W       183.85    6.00 1103.10
           O        16.00   41.00  655.96
           Calculated formula weight             2080.58
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
Author Response: Because H atoms of H2O were not included. 
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
Author Response: Because H atoms of H2O were not included.: 
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    2117.43
Author Response: Because H atoms of H2O were not included. 
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
Author Response: Because H atoms of H2O were not included. 
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
Author Response: Because H atoms of H2O were not included. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O19    ..  O26      =       2.89 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O24    ..  O31      =       2.90 Ang.
Author Response: Those are normal values in the polyoxometalates or it means strong hydrogen-bonding interaction. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              O
Author Response: Because of groupping to related atoms. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          7       
              O
Author Response: Because of groupping to related atoms. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          8       
              O
Author Response: Because of groupping to related atoms. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          9       
              O
Author Response: Because of groupping to related atoms. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         10       
              O
Author Response: Because of groupping to related atoms. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         11       
              O
Author Response: Because of groupping to related atoms. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         15       
              O
Author Response: Because of groupping to related atoms. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         17       
              O
Author Response: Because of groupping to related atoms. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         20       
              Na
Author Response: Because of groupping to related atoms. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         21       
              Na
Author Response: Because of groupping to related atoms. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         22       
              Na
Author Response: Because of groupping to related atoms. 

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   H36.5 Na5.5 O41 Pt1 W6
            Atom count from _chemical_formula_moiety:H36.5 Na5.5 O41 Pt1 W65
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:H36.5 Na5.5 O41 Pt1 W6
            Atom count from the _atom_site data:  Na5.5 O41 Pt1 W6
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  H36.50 Na5.50 O41 Pt W6
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           H         73.00      0.00   73.00
           Na        11.00     11.00    0.00
           O         82.00     82.00    0.00
           Pt         2.00      2.00    0.00
           W         12.00     12.00    0.00


  17 ALERT level A = In general: serious problem
  21 ALERT level B = Potentially serious problem
  20 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  42 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
  11 ALERT type 4 Improvement, methodology, query or suggestion

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